1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate

C19H23F3O5S2 — CID 87920712

IUPAC1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCCOC(C)Oc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H23O2S.CHF3O3S/c1-3-19-14(2)20-17-10-11-18(21-12-6-7-13-21)16-9-5-4-8-15(16)17;2-1(3,4)8(5,6)7/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDQSLAHDNVNNGFG-UHFFFAOYSA-M
MW452.52 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate

1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 87920712) has the molecular formula C19H23F3O5S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
PubChem CID87920712
Molecular FormulaC19H23F3O5S2
Molecular Weight452.52 g/mol
Exact Mass452.09
IUPAC Name1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCCOC(C)Oc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H23O2S.CHF3O3S/c1-3-19-14(2)20-17-10-11-18(21-12-6-7-13-21)16-9-5-4-8-15(16)17;2-1(3,4)8(5,6)7/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDQSLAHDNVNNGFG-UHFFFAOYSA-M
XLogP4.42
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate (CID 87920712) is 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate is CCOC(C)Oc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is DQSLAHDNVNNGFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23O2S.CHF3O3S/c1-3-19-14(2)20-17-10-11-18(21-12-6-7-13-21)16-9-5-4-8-15(16)17;2-1(3,4)8(5,6)7/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 452.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87920712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).